2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H33F2N8OS+ — CID 164513393

IUPAC2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1[nH]c2ccc(N3CCN(CC(=O)N4CC[C@@H](F)C4)CC3)c[n+]2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22H,3,10-15,17,19H2,1-2H3/p+1/t22-/m1/s1
InChIKeyHJNUXTPEZPWETG-JOCHJYFZSA-O
MW591.71 g/mol
LogP3.91
Rot. Bonds7

About 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 164513393) has the molecular formula C30H33F2N8OS+ and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID164513393
Molecular FormulaC30H33F2N8OS+
Molecular Weight591.71 g/mol
Exact Mass591.25
IUPAC Name2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1[nH]c2ccc(N3CCN(CC(=O)N4CC[C@@H](F)C4)CC3)c[n+]2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22H,3,10-15,17,19H2,1-2H3/p+1/t22-/m1/s1
InChIKeyHJNUXTPEZPWETG-JOCHJYFZSA-O
XLogP3.91
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 164513393) is 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1[nH]c2ccc(N3CCN(CC(=O)N4CC[C@@H](F)C4)CC3)c[n+]2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is HJNUXTPEZPWETG-JOCHJYFZSA-O. The full InChI is InChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22H,3,10-15,17,19H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 591.71 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 164513393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).